Probing vibrational coupling via a grid-based quantum approach-an efficient strategy for accurate calculations of localized normal modes in solid-state systems

Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach

(2018) Simone Salustro et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spectra-structure correlations in NIR region: Spectroscopic and anharmonic DFT study of n -hexanol, cyclohexanol and phenol

(2018) Krzysztof B. Beć et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Spectroscopic and Quantum Mechanical Calculation Study of the Effect of Isotopic Substitution on NIR Spectra of Methanol

(2017) Justyna Grabska et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Assessing the predictability of anharmonic vibrational modes at the example of hydroxyl groups – ad hoc construction of localised modes and the influence of structural solute–solvent motifs

(2017) Manuel J. Schuler et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

NuSol — Numerical solver for the 3D stationary nuclear Schrödinger equation

(2016) Timo Graen et al.   COMPUTER PHYSICS COMMUNICATIONS

FALCON: A method for flexible adaptation of local coordinates of nuclei

(2016) Carolin König et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient basis set representation for calculating electrons in molecules

(2016) Jeremiah R. Jones et al.   MOLECULAR PHYSICS

Pushing the limit for the grid-based treatment of Schrödinger's equation: a sparse Numerov approach for one, two and three dimensional quantum problems

(2016) Ulrich Kuenzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab Initio Quantum Approaches to the IR Spectroscopy of Water and Hydrates

(2015) Joel M. Bowman et al.   Journal of Physical Chemistry Letters

Real-space numerical grid methods in quantum chemistry

(2015) Luca Frediani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Isolating the spectral signature of H3O+ in the smallest droplet of dissociated HCl acid

(2015) John S. Mancini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

(2014) Roberto Dovesi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates

(2014) Xiaolu Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Local-Monomer Calculations of the Intramolecular IR Spectra of the Cage and Prism Isomers of HOD(D2O)5 and HOD and D2O Ice Ih

(2014) Hanchao Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On-the-fly ab intito calculations of anharmonic vibrational frequencies: Local-monomer theory and application to HCl clusters

(2013) John S. Mancini et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications

(2013) Tapta Kanchan Roy et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Use of the discrete variable representation basis in nuclear physics

(2013) Aurel Bulgac et al.   PHYSICAL REVIEW C

Coupled-monomers in molecular assemblies: Theory and application to the water tetramer, pentamer, and ring hexamer

(2012) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations

(2012) Michael F. Peintinger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

IUPAC critical evaluation of the rotational–vibrational spectra of water vapor, Part III: Energy levels and transition wavenumbers for H216O

(2012) Jonathan Tennyson et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Ab Initio Energy Landscape of GeF2: A System Featuring Lone Pair Structure Candidates

(2011) Klaus Doll et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

XH-stretching overtone transitions calculated using explicitly correlated coupled cluster methods

(2010) Joseph R. Lane et al.   JOURNAL OF CHEMICAL PHYSICS

Localizing normal modes in large molecules

(2009) Christoph R. Jacob et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of Overtone O−H Stretching Bands and Intensities of the Water Trimer

(2009) Teemu Salmi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

IR calibrations for water determination in olivine, r-GeO2, and SiO2 polymorphs

(2009) Sylvia-Monique Thomas et al.   PHYSICS AND CHEMISTRY OF MINERALS

QM/MM vibrational mode tracking

(2008) Carmen Herrmann et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A quantum-mechanical study of CO adsorbed on TiO2: A comparison of the Lewis acidity of the rutile (110) and the anatase (101) surfaces

(2008) Jessica Scaranto et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Partial Hessian Vibrational Analysis of Organic Molecules Adsorbed on Si(100)

(2008) Nicholas A. Besley et al.   Journal of Physical Chemistry C

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS